title: A correlated ab initio quantum chemical study of the interaction of the Na+, Mg2+, Ca2+ and Zn2+ ions with the tautomers of cytosine in the presence of polar solvent.
abstract: The interactions of the metal ions Na(+), Mg(2+), Ca(2+) and Zn(2+) with cytosine have been investigated with inclusion of solvent effects. Computations have been performed at the density functional and Møller-Plesset levels of theory within the IEFPCM solvent model. It has been found that the inclusion of the solvent environment is essential for giving more biologically realistic results. Earlier gas-phase findings of the stabilisation of rare tautomeric forms by the metal ions have been reproduced, with the presence of the solvent further affecting the relative stabilities.
authors.affiliation: Australian National University Supercomputer Facility, Canberra, ACT 0200, Australia. Ivan.Rostov@anu.edu.au
authors.forename: Ivan V
authors.initials: IV
authors.lastname: Rostov
authors.forename: Rika
authors.initials: R
authors.lastname: Kobayashi
mesh_terms: D002118:Calcium / Q000737:chemistry*; D003596:Cytosine / Q000737:chemistry*; D007477:Ions / Q000737:chemistry; D008274:Magnesium / Q000737:chemistry*; D015394:Molecular Structure; D011789:Quantum Theory; D012964:Sodium / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry; D015032:Zinc / Q000737:chemistry*
chemical_list: D007477:Ions; D012997:Solvents; D003596:Cytosine; D012964:Sodium; D008274:Magnesium; D015032:Zinc; D002118:Calcium